Hi, Does the parameter ewald_rtol affect PME electrostatics (coulombtype = PME), or does ewald_rtol only affect Ewald electrostatics (coulombtype = Ewald)? In the manual description of the .mdp parameters (http://manual.gromacs.org/current/online/mdp_opt.html#el), it says in the Ewald section, "The relative accuracy of direct/reciprocal space is controlled by ewald_rtol." Similarly, page 100 of the manual says, "The ewald_rtol parameter is the relative strength of the electrostatic interaction at the cut-off. Decreasing this gives you a more accurate direct sum, but a less accurate reciprocal sum."
However, I do not see ewald_rtol specifically discussed in any of the manual sections on PME. Does this mean that ewald_rtol is only relevant for the (normal, classical) Ewald sum electrostatics? Thank you! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
